methyl (1R,5S)-3,5-ditert-butyl-2-oxo-6-oxabicyclo[3.1.0]hex-3-ene-1-carboxylate

C15H22O4 — CID 102477400

IUPACmethyl (1R,5S)-3,5-ditert-butyl-2-oxo-6-oxabicyclo[3.1.0]hex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@]12O[C@]1(C(C)(C)C)C=C(C(C)(C)C)C2=O
InChIInChI=1S/C15H22O4/c1-12(2,3)9-8-14(13(4,5)6)15(19-14,10(9)16)11(17)18-7/h8H,1-7H3/t14-,15+/m0/s1
InChIKeySVOAHVNPSNMMRX-LSDHHAIUSA-N
MW266.34 g/mol
LogP2.27
Rot. Bonds1

About methyl (1R,5S)-3,5-ditert-butyl-2-oxo-6-oxabicyclo[3.1.0]hex-3-ene-1-carboxylate

methyl (1R,5S)-3,5-ditert-butyl-2-oxo-6-oxabicyclo[3.1.0]hex-3-ene-1-carboxylate (PubChem CID 102477400) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is methyl (1R,5S)-3,5-ditert-butyl-2-oxo-6-oxabicyclo[3.1.0]hex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3,5-ditert-butyl-2-oxo-6-oxabicyclo[3.1.0]hex-3-ene-1-carboxylate
PubChem CID102477400
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Namemethyl (1R,5S)-3,5-ditert-butyl-2-oxo-6-oxabicyclo[3.1.0]hex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@]12O[C@]1(C(C)(C)C)C=C(C(C)(C)C)C2=O
InChIInChI=1S/C15H22O4/c1-12(2,3)9-8-14(13(4,5)6)15(19-14,10(9)16)11(17)18-7/h8H,1-7H3/t14-,15+/m0/s1
InChIKeySVOAHVNPSNMMRX-LSDHHAIUSA-N
XLogP2.27
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (1R,5S)-3,5-ditert-butyl-2-oxo-6-oxabicyclo[3.1.0]hex-3-ene-1-carboxylate with MolForge

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Related Compounds

[(4aS,6R,7R,9aR)-3,5,5,9-tetramethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4a,6,7,9a-tetrahydro-1H-benzo[7]annulen-6-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate
CID 163035585
ethane;ethyl (4S)-4-[(1S,2S,6S)-2-methoxy-2-methyl-3-oxo-4-propan-2-yl-7-oxabicyclo[4.1.0]hept-4-en-1-yl]-4-methylcyclohexene-1-carboxylate
CID 141928730
Methyl 6,9-ditert-butyl-3-methoxy-2,8-dioxo-1-oxaspiro[4.5]deca-3,6,9-triene-4-carboxylate
CID 15470693
ethyl (4S)-4-[(1S,2S,6S)-2-methoxy-2-methyl-3-oxo-4-propan-2-yl-7-oxabicyclo[4.1.0]hept-4-en-1-yl]-4-methylcyclohexene-1-carboxylate
CID 141928731
[3,5,5,9-tetramethyl-7-(2-methylbut-2-enoyloxy)-2-oxo-4a,6,7,9a-tetrahydro-1H-benzo[7]annulen-6-yl] 2,3-dimethyloxirane-2-carboxylate
CID 163035584
[3,5,5,9-tetramethyl-6-(2-methylbut-2-enoyloxy)-2-oxo-4a,6,7,9a-tetrahydro-1H-benzo[7]annulen-7-yl] 2,3-dimethyloxirane-2-carboxylate
CID 163049745
[(4aS,6R,7R,9aR)-3,5,5,9-tetramethyl-6-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4a,6,7,9a-tetrahydro-1H-benzo[7]annulen-7-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate
CID 163049746

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3,5-ditert-butyl-2-oxo-6-oxabicyclo[3.1.0]hex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,5S)-3,5-ditert-butyl-2-oxo-6-oxabicyclo[3.1.0]hex-3-ene-1-carboxylate (CID 102477400) is methyl (1R,5S)-3,5-ditert-butyl-2-oxo-6-oxabicyclo[3.1.0]hex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,5S)-3,5-ditert-butyl-2-oxo-6-oxabicyclo[3.1.0]hex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,5S)-3,5-ditert-butyl-2-oxo-6-oxabicyclo[3.1.0]hex-3-ene-1-carboxylate is COC(=O)[C@@]12O[C@]1(C(C)(C)C)C=C(C(C)(C)C)C2=O.
What is the InChIKey of methyl (1R,5S)-3,5-ditert-butyl-2-oxo-6-oxabicyclo[3.1.0]hex-3-ene-1-carboxylate?
The InChIKey is SVOAHVNPSNMMRX-LSDHHAIUSA-N. The full InChI is InChI=1S/C15H22O4/c1-12(2,3)9-8-14(13(4,5)6)15(19-14,10(9)16)11(17)18-7/h8H,1-7H3/t14-,15+/m0/s1.
What are the key properties of methyl (1R,5S)-3,5-ditert-butyl-2-oxo-6-oxabicyclo[3.1.0]hex-3-ene-1-carboxylate?
methyl (1R,5S)-3,5-ditert-butyl-2-oxo-6-oxabicyclo[3.1.0]hex-3-ene-1-carboxylate has a molecular weight of 266.34 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-3,5-ditert-butyl-2-oxo-6-oxabicyclo[3.1.0]hex-3-ene-1-carboxylate is sourced from PubChem (CID 102477400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).